Table 1.
Structural statistics for the NMR structure of PhoSL trimer.
| Structural constraints (per trimer) | ||
|---|---|---|
| Sequential NOE constraintsa | 606 | |
| Intramolecular | 606 | |
| Medium-range NOE constraints (2 ≤ |i–j| ≤ 4)a | 378 | |
| Intermolecular | 45 | |
| Ambiguous | 333 | |
| Long-range NOE constraints (|i–j| > 4)a | 1107 | |
| Intramolecular | 567 | |
| Intermolecular | 321 | |
| Ambiguous | 219 | |
| Hydrogen bond constraints | 120 | |
| Torsion angle constraints | 81 | |
| χ1 | 75 | |
| χ2 | 6 | |
| Total | 2292 | |
| Characteristics | ||
| Ensemble of 20 structures | Minimized mean structure | |
| RMSD from constraints | ||
| NOEs (Å) | 0.0019 ± 0.0008 | 0.001 |
| Torsion angles (degrees) | 0.000 ± 0.000 | 0 |
| Noncrystallographic symmetry (kcal/mol) | 0.00 ± 0.00 | 0.003 |
| Van der Waals energy (kcal/mol)b | 6.5 ± 1.0 | 5.7 |
| RMSD from the ideal geometry | ||
| Bond lengths (Å) | 0.0008 ± 0.00004 | 0.0008 |
| Bond angles (degrees) | 0.227 ± 0.003 | 0.224 |
| Improper angles (degrees) | 0.157 ± 0.004 | 0.153 |
| Average RMSD from the unminimized mean structure (Å) | ||
| Backbone N, Cα, and C′ | 0.35 ± 0.06 | |
| All nonproton atoms | 0.68 ± 0.09 | |
| Ramachandran plot | ||
| Most favored region (%) | 87.6 | 90.9 |
| Additionally allowed region (%) | 12.4 | 9.1 |
| Generously allowed region (%) | 0 | 0 |
| Disallowed region (%) | 0 | 0 |
aEach NOE corresponds to three constraints for the symmetric trimer.
bValues calculated with the repulsive nonbonded energy function in the CNS software package.